Information card for entry 7222078

Structure parameters

• Formula: C36 H48 N6 O4
• Calculated formula: C36 H48 N6 O4
• SMILES: c1(c(c(ccc1)O)C)O.n1c(c(nc(c1C)C)C)C.n1ccc(N(C)C)cc1.c1(c(c(ccc1)O)C)O.n1ccc(N(C)C)cc1
• Title of publication: Combinatorial crystal synthesis of ternary solids based on 2-methylresorcinol
• Authors of publication: Mir, Niyaz A.; Dubey, Ritesh; Tothadi, Srinu; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 41
• Pages of publication: 7866
• a: 7.7071 ± 0.0019 Å
• b: 8.9632 ± 0.0019 Å
• c: 12.79 ± 0.002 Å
• α: 78.86 ± 0.04°
• β: 79.56 ± 0.04°
• γ: 83.81 ± 0.04°
• Cell volume: 850.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1703
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No